A Combined Computational Methodology for the Discovery of Hit Compounds with Putative Insect Repellency Properties
Sign Up to like & getrecommendations! Published in 2022 at "ChemMedChem"
DOI: 10.1002/cmdc.202200271
Abstract: Mosquitoes and other hematophagous arthropods, the primary vectors of multiple parasites and viruses, are responsible for the transmission of serious diseases to humans. Nowadays, the interest is focused on the development of novel repellents to… read more here.
Keywords: methodology; methodology discovery; hit compounds; computational methodology ... See more keywords
A Combined Computational and Experimental Study of Rh-Catalyzed C-H Silylation with Silacyclobutanes: Insights Leading to a More Efficient Catalyst System.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.0c13335
Abstract: The study of new C-H silylation reagents and reactions remains an important topic. We reported that under Rh catalysis, silacyclobutanes (SCBs) for the first time were able to react with C(sp2)-H and C(sp3)-H bonds, however… read more here.
Keywords: silylation; experimental study; efficient catalyst; combined computational ... See more keywords
Insight into the self-assembly of water-soluble perylene bisimide derivatives through a combined computational and experimental approach.
Sign Up to like & getrecommendations! Published in 2019 at "Nanoscale"
DOI: 10.1039/c9nr03898a
Abstract: We use a combination of computational and experimental techniques to study the self-assembly and gelation of water-soluble perylene bisimides derivatised at the imide position with an amino acid. Specifically, we study the likely structure of… read more here.
Keywords: perylene bisimide; soluble perylene; self assembly; water soluble ... See more keywords
A combined computational and experimental study of methane activation during oxidative coupling of methane (OCM) by surface metal oxide catalysts
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Science"
DOI: 10.1039/d1sc02174e
Abstract: The experimentally validated computational models developed herein, for the first time, show that Mn-promotion does not enhance the activity of the surface Na2WO4 catalytic active sites for CH4 heterolytic dissociation during OCM. Contrary to previous… read more here.
Keywords: surface sites; surface; methane; combined computational ... See more keywords
Overview of a combined computational–experimental evaluation for the assessment of panoramic sunroof impact characteristics for ejection mitigation
Sign Up to like & getrecommendations! Published in 2018 at "Traffic Injury Prevention"
DOI: 10.1080/15389588.2018.1529413
Abstract: Abstract Objective: To meet increasing customer demand, many vehicle manufacturers are now offering a panoramic sunroof option in their vehicle lineup. Currently, there is no regulatory or consumer test aimed at assessing the potential for… read more here.
Keywords: impact; ejection; kinematics; combined computational ... See more keywords
Combined Computational and Experimental Studies of Anabasine Encapsulation by Beta-Cyclodextrin
Sign Up to like & getrecommendations! Published in 2022 at "Plants"
DOI: 10.3390/plants11172283
Abstract: The encapsulation of the famous alkaloid, anabasine, with β-CD was studied to obtain a more stable and bioavailable inclusion complex. Various in silico and experimental studies of the obtained β-CD-anabasine complex are presented. Firstly, molecular… read more here.
Keywords: experimental studies; anabasine cyclodextrin; encapsulation; combined computational ... See more keywords